tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate

C34H42N6O5 — CID 167107700

IUPACtert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate
SMILESCCOc1cc(C(C)N2CC3(CCC3)c3c(COC)cc(Cn4ccnc4N(C)C(=O)OC(C)(C)C)cc3C2=O)ncc1C#N
InChIInChI=1S/C34H42N6O5/c1-8-44-28-16-27(37-18-25(28)17-35)22(2)40-21-34(10-9-11-34)29-24(20-43-7)14-23(15-26(29)30(40)41)19-39-13-12-36-31(39)38(6)32(42)45-33(3,4)5/h12-16,18,22H,8-11,19-21H2,1-7H3
InChIKeyUVZAZVQSHYLARF-UHFFFAOYSA-N
MW614.75 g/mol
LogP5.75
Rot. Bonds9

About tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate (PubChem CID 167107700) has the molecular formula C34H42N6O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate
PubChem CID167107700
Molecular FormulaC34H42N6O5
Molecular Weight614.75 g/mol
Exact Mass614.32
IUPAC Nametert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate
SMILESCCOc1cc(C(C)N2CC3(CCC3)c3c(COC)cc(Cn4ccnc4N(C)C(=O)OC(C)(C)C)cc3C2=O)ncc1C#N
InChIInChI=1S/C34H42N6O5/c1-8-44-28-16-27(37-18-25(28)17-35)22(2)40-21-34(10-9-11-34)29-24(20-43-7)14-23(15-26(29)30(40)41)19-39-13-12-36-31(39)38(6)32(42)45-33(3,4)5/h12-16,18,22H,8-11,19-21H2,1-7H3
InChIKeyUVZAZVQSHYLARF-UHFFFAOYSA-N
XLogP5.75
TPSA122.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate (CID 167107700) is tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate is CCOc1cc(C(C)N2CC3(CCC3)c3c(COC)cc(Cn4ccnc4N(C)C(=O)OC(C)(C)C)cc3C2=O)ncc1C#N.
What is the InChIKey of tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate?
The InChIKey is UVZAZVQSHYLARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5/c1-8-44-28-16-27(37-18-25(28)17-35)22(2)40-21-34(10-9-11-34)29-24(20-43-7)14-23(15-26(29)30(40)41)19-39-13-12-36-31(39)38(6)32(42)45-33(3,4)5/h12-16,18,22H,8-11,19-21H2,1-7H3.
What are the key properties of tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate has a molecular weight of 614.75 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 167107700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).